2,2,5,5,7-pentamethyl-1H,2H,3H,5H,6H-pyrrolo[3,2-b]pyridin-6-one

• ChemBase ID: 305905
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C1(=O)C(N=C2C(=C1C)NC(C2)(C)C)(C)C
• Canonical SMILES: CC1=C2NC(CC2=NC(C1=O)(C)C)(C)C
• InChI: InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3
• InChIKey: OTBGQBSPIWKINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5,7-pentamethyl-1H,2H,3H,5H,6H-pyrrolo[3,2-b]pyridin-6-one
• IUPAC Traditional name: 2,2,5,5,7-pentamethyl-1H,3H-pyrrolo[3,2-b]pyridin-6-one
• Synonyms: Agrocybenine

Database IDs

• CAS Number: 178764-92-6

CALCULATED PROPERTIES

• Acid pKa: 19.975138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5709559
• LogD (pH = 7.4): 1.7729347
• Log P: 1.8653191
• Molar Refractivity: 61.265 cm^3
• Polarizability: 23.066835 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder